3-(pyrrolidin-1-ylmethyl)-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 817511
• 分子式: C21H27F3N4O
• 平均质量: 408.4604896
• 单一同位素质量: 408.21369616
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CC(CN2CCCC2)CCC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCCC(C1)CN1CCCC1)(F)F
• InChI: InChI=1S/C21H27F3N4O/c22-21(23,24)18-7-3-5-16(11-18)12-19-25-20(29-26-19)15-28-10-4-6-17(14-28)13-27-8-1-2-9-27/h3,5,7,11,17H,1-2,4,6,8-10,12-15H2
• InChIKey: AZIIXWNJMHAATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrrolidin-1-ylmethyl)-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(pyrrolidin-1-ylmethyl)-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 3-(1-pyrrolidinylmethyl)-1-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.05225138
• LogD (pH = 7.4): 1.2372978
• Log P: 3.971283
• 摩尔折射率: 107.5751 cm^3
• 极化性: 39.667976 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.58
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6